1-benzhydrylsulfanyl-4-nitrobenzene

C19H15NO2S — CID 13441774

IUPAC1-benzhydrylsulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(SC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H15NO2S/c21-20(22)17-11-13-18(14-12-17)23-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H
InChIKeyQFWZHRZZHRNRRL-UHFFFAOYSA-N
MW321.40 g/mol
LogP5.48
Rot. Bonds5

About 1-benzhydrylsulfanyl-4-nitrobenzene

1-benzhydrylsulfanyl-4-nitrobenzene (PubChem CID 13441774) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-benzhydrylsulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name1-benzhydrylsulfanyl-4-nitrobenzene
PubChem CID13441774
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name1-benzhydrylsulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(SC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H15NO2S/c21-20(22)17-11-13-18(14-12-17)23-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H
InChIKeyQFWZHRZZHRNRRL-UHFFFAOYSA-N
XLogP5.48
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.40
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene
CID 172821851
3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol
CID 170764570
2-(4-nitrophenyl)sulfanyl-2-phenylacetohydrazide
CID 63581022
1-(dichloromethylsulfanyl)-4-nitrobenzene
CID 21224746
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
(4-nitrophenyl)-phenylmethanamine
CID 19975165
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid
CID 60650898
3-[(4-chlorophenyl)sulfanyl-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
CID 71569551
(4-nitrophenyl)-triphenylphosphanium chloride
CID 19371264
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
azane;nitrobenzene
CID 23197461

Frequently Asked Questions

What is the IUPAC name of 1-benzhydrylsulfanyl-4-nitrobenzene?
The IUPAC name of 1-benzhydrylsulfanyl-4-nitrobenzene (CID 13441774) is 1-benzhydrylsulfanyl-4-nitrobenzene.
What is the SMILES notation for 1-benzhydrylsulfanyl-4-nitrobenzene?
The canonical SMILES for 1-benzhydrylsulfanyl-4-nitrobenzene is O=[N+]([O-])c1ccc(SC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-benzhydrylsulfanyl-4-nitrobenzene?
The InChIKey is QFWZHRZZHRNRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S/c21-20(22)17-11-13-18(14-12-17)23-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H.
What are the key properties of 1-benzhydrylsulfanyl-4-nitrobenzene?
1-benzhydrylsulfanyl-4-nitrobenzene has a molecular weight of 321.40 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydrylsulfanyl-4-nitrobenzene is sourced from PubChem (CID 13441774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).